ethyl 5-oxohexanoate

• ChemBase ID: 90299
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O=C(CCCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCCC(=O)C
• InChI: InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
• InChIKey: MGPSIDGTLFKDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxohexanoate
• IUPAC Traditional name: ethyl 5-oxohexanoate
• Synonyms: Ethyl 4-acetylbutyrate; Ethyl 4-acetylbutanoate; Ethyl 5-oxohexanoate; 4-Acetylbutyric acid ethyl ester; Ethyl 5-oxohexanoate; 4-乙酰基丁酸乙酯

Database IDs

• CAS Number: 13984-57-1
• EC Number: 237-776-7
• MDL Number: MFCD00009213
• Beilstein Number: 1762625
• PubChem SID: 24851527; 162077120
• PubChem CID: 84130

CALCULATED PROPERTIES

• Acid pKa: 19.429338
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87841326
• LogD (pH = 7.4): 0.87841326
• Log P: 0.87841326
• Molar Refractivity: 41.2068 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221-222 °C(lit.); 221-222°C; 65°C/0.76mm
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.4275; n20/D 1.427(lit.)
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3CO(CH2)3CO2C2H5

DETAILS

Sigma Aldrich - 192090

Packaging
25, 100 g in glass bottle